WEDNESDAY SEPTEMBER 20, 2017

Transcription

1 WEDNESDAY SEPTEMBER 20, 2017 Session Title: Multiscalle modeling and connecting to continuum level descriptions Chairperson: Harmandaris-Goddin Atomistically informed full-field simulation of tempered martensite: Quenching, tempering and mechanical characterization 6 Keynote Bayesian Coarse-Graining 1879 Highlight From Atomistic to Systematic Coarse-Grained Models for Molecular Systems 617 Integrated Computational Materials Engineering (ICME) and Business Decision Support Systems (BDSS) in the context of Open Innovation and interdisciplinary collaboration 1118 Session Title: Deformation Chairperson: Ebrahimi-Agoras Multiscale 3D simulations of deformations of micro-shafts using Continuum Dislocation Dynamics 745 Highlight Atomistic simulations at reduced strain rates of dislocation interactions in nanocrystalline Al 1077 PM1: Constitutive models for the macroscopic response and field statistics in elastoviscoplastic composites Parametric evaluation of mechanical, thermal and electrical properties of CNT/polymer multifunctional nanocomposites using numerical and analytical models Recent Advancements in Correlative Microscopy for Multi-Scale Materials Science Molecular dynamics simulation of shear deformation and precipitation strengtnning at bcc-fe grain boundaries /5

2 WEDNESDAY SEPTEMBER 20, 2017 Session Title: Plasticity Chairperson: PM2: Full-field modeling of spheroidization phenomenon in α/β titanium alloys during hotdeformation and subsequent annealing at a given temperature Life prediction approach for a short fiber reinforced composite material submitted to temperature variation during fatigue loading Construction, assessment and testing of bond-order potential for Fe-Nb Buckling of thin films on plastically deformed substrates Crystal plasticity model for describing hardening behavior of dual phase steel during strain path changes 246 Highlight Springback prediction for ultra-thin stainless steel sheets /5

3 THURSDAY SEPTEMBER 21, 2017 Session Title: Fluids I Chairperson: Kalliadasis-Varnik Upscaled phase-field equations for interfacial dynamics in strongly heterogeneous media 2173 Keynote Multiscale simulations with Smoothed Dissipative Particles Dynamics 1371 Highlight Linking MD simulations to phase-field modeling to analyze solid-liquid interface effects on the growth kinetics Diffuse interface models of solidification in the presence of hydrodynamic transport: The thin interface asymptotic Discrete Multiphysics: a hybrid modelling technique combining Smooth Particle Hydrodynamics, Coarse-Grained Molecular Dynamics and the Discrete Element Method PM1: Session Title: Fluids II Chairperson: Boudouvis-Karakasidis Uncertainty and Reproducibility of Water Flow-Rates in CNTs 2100 Highlight Computational study of the aggregation of spherical nanoparticles in the flow of blood under the influence of magnetic field Multiphase flows in confinement with complex geometries Large Scale Dissipative Particle Dynamics Simulations of blood flow A novel method for the molecular dynamics simulation of polymerization with emission of a side-product Multiscale analysis of reactive transport processes: A tool to monitor the microstructure and the properties of chemical vapor deposited films /5

4 THURSDAY SEPTEMBER 21, 2017 Session Title: Polymeric systems and nanocomposites Chairperson: Havet-Tserpes Multiscale Modeling of Polymer Systems with interfaces 545 Highlight Focus on polymers material characterization for simulation of automotive products at Valeo Thermal Systems 1661 PM2: Fractional calculus to model the functional properties of Shape-Memory-Polymers at large strains Two-scale numerical modeling of crack sensing in polymers using conductive CNT networks Self-Consistent Field Model of Inhomogeneous Polymer Systems: Solution by the Finite Element Method Strain: The Key to Transfer Morphological Information in Polymer Nanocomposites in Flow An Example from Orientation of Nanoparticles Under Shear /5

5 FRIDAY SEPTEMBER 22, 2017 Session Title: Segregation Chairperson: Schuler-Luca Messina Molecular Dynamics and Monte Carlo coupling framework for solute segregation modeling using different parallelization approaches 2473 Hihlight Monte Carlo Study of Interstitial Diffusion in the Presence of Solute Atom Traps Modelling and simulation of non-spherical particles segregation in semicrystalline polymers Modeling and experimental investigation of copper precipitation in cast iron for nuclear spent-fuel canisters Cluster expansion of the Onsager matrix for dilute solid solutions: application to diffusion in Fe-(C, N, O) solid solutions Session Title: Advanced Materials Chairperson: Ghysels-Zólyomi Ionic diffusion from non-equilibrium ab initio molecular dynamics: the method and its application to doped ceria 1278 Highlight PM1: Modeling diffusion of adsorbates in nanoporous materials Modeling the Long-Term Behavior of Vacancy Complexes in Graphene Microscopic Phase-Field modeling of hcp fcc interfaces Anomalous optical response in atomically thin InSe /5